Information card for entry 4125483

Structure parameters

• Formula: C19 H20 N2 O2
• Calculated formula: C19 H20 N2 O2
• SMILES: O(C(=O)C(c1c(C#N)c(Nc2ccc(cc2)C)ccc1)(C)C)C
• Title of publication: Selective Aryne Formation via Grob Fragmentation from the [2+2] Cycloadducts of 3-Triflyloxyarynes.
• Authors of publication: Shi, Jiarong; Xu, Hai; Qiu, Dachuan; He, Jia; Li, Yang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 623 - 626
• a: 13.2314 ± 0.0004 Å
• b: 8.5991 ± 0.0003 Å
• c: 29.3542 ± 0.0008 Å
• α: 90°
• β: 90.098 ± 0.003°
• γ: 90°
• Cell volume: 3339.86 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No